Information card for entry 7220543

Structure parameters

• Formula: C10 H12 N4 O2 S
• Calculated formula: C10 H12 N4 O2 S
• SMILES: S=C(N/N=C\1c2ccccc2NC1=O)NC.O
• Title of publication: Synthesis, DNA/protein binding, molecular docking, DNA cleavage and in vitro anticancer activity of nickel(ii) bis(thiosemicarbazone) complexes
• Authors of publication: Haribabu, Jebiti; Jeyalakshmi, Kumaramangalam; Arun, Yuvaraj; Bhuvanesh, Nattamai S. P.; Perumal, Paramasivan Thirumalai; Karvembu, Ramasamy
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 57
• Pages of publication: 46031
• a: 8.83 ± 0.002 Å
• b: 12.98 ± 0.003 Å
• c: 10.115 ± 0.003 Å
• α: 90°
• β: 93.87 ± 0.003°
• γ: 90°
• Cell volume: 1156.7 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No